7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid

C27H19ClFN3O4 — CID 25109272

About 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid

7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (PubChem CID 25109272) has the molecular formula C27H19ClFN3O4 and a molecular weight of 503.92 g/mol. Its IUPAC name is 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
• PubChem CID: 25109272
• Molecular Formula: C27H19ClFN3O4
• Molecular Weight: 503.92 g/mol
• Exact Mass: 503.10
• IUPAC Name: 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
• SMILES: O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1cc(Cl)nc2ccccc12)CCCO3
• InChI: InChI=1S/C27H19ClFN3O4/c28-21-11-14(15-5-1-2-8-19(15)31-21)13-32-20-12-18(29)16-7-4-10-36-25(16)23(20)22(24(32)27(34)35)17-6-3-9-30-26(17)33/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,30,33)(H,34,35)
• InChIKey: BUZIULUCYZSYQU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?

The IUPAC name of 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (CID 25109272) is 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid.

What is the SMILES notation for 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?

The canonical SMILES for 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1cc(Cl)nc2ccccc12)CCCO3.

What is the InChIKey of 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?

The InChIKey is BUZIULUCYZSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O4/c28-21-11-14(15-5-1-2-8-19(15)31-21)13-32-20-12-18(29)16-7-4-10-36-25(16)23(20)22(24(32)27(34)35)17-6-3-9-30-26(17)33/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,30,33)(H,34,35).

What are the key properties of 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?

7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid has a molecular weight of 503.92 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloroquinolin-4-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid is sourced from PubChem (CID 25109272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).